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WaterMap: Mapping Solvation Free Energies of Active Site Waters and Using This Data to Understand Binding Affinities

WaterMap: Mapping Solvation Free Energies of Active Site Waters and Using This Data to Understand Binding Affinities. Richard A. Friesner Columbia University. Thermodynamic Decomposition of Ligand/Protein Binding. ?H conf penalty ?S conf penalty. ?H conf penalty ?S conf penalty. ?G(2).

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WaterMap: Mapping Solvation Free Energies of Active Site Waters and Using This Data to Understand Binding Affinities